4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol

C17H34N2O — CID 79125588

IUPAC4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(C2(CN)CCC(C)CC2)CC1
InChIInChI=1S/C17H34N2O/c1-3-11-19-12-4-7-17(20,10-13-19)16(14-18)8-5-15(2)6-9-16/h15,20H,3-14,18H2,1-2H3
InChIKeyAIUAMHHITZCQAR-UHFFFAOYSA-N
MW282.47 g/mol
LogP2.77
Rot. Bonds4

About 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol

4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol (PubChem CID 79125588) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol
PubChem CID79125588
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(C2(CN)CCC(C)CC2)CC1
InChIInChI=1S/C17H34N2O/c1-3-11-19-12-4-7-17(20,10-13-19)16(14-18)8-5-15(2)6-9-16/h15,20H,3-14,18H2,1-2H3
InChIKeyAIUAMHHITZCQAR-UHFFFAOYSA-N
XLogP2.77
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol?
The IUPAC name of 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol (CID 79125588) is 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol.
What is the SMILES notation for 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol?
The canonical SMILES for 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol is CCCN1CCCC(O)(C2(CN)CCC(C)CC2)CC1.
What is the InChIKey of 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol?
The InChIKey is AIUAMHHITZCQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-3-11-19-12-4-7-17(20,10-13-19)16(14-18)8-5-15(2)6-9-16/h15,20H,3-14,18H2,1-2H3.
What are the key properties of 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol?
4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol has a molecular weight of 282.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)-4-methylcyclohexyl]-1-propylazepan-4-ol is sourced from PubChem (CID 79125588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).